Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
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March 2016 |
Forward flux sampling for rare event simulations
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October 2009 |
Molecular dynamics simulation in the grand canonical ensemble
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January 2007 |
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates
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October 2015 |
Pharmaceutical Crystallization
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April 2011 |
Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling, and forward flux sampling: A comparison of simulation techniques
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December 2010 |
Sampling Rare Switching Events in Biochemical Networks
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January 2005 |
Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system
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December 2014 |
Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger–Weber model fluids in bulk and free-standing thin films
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January 2016 |
Metastability Limit for the Nucleation of NaCl Crystals in Confinement
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February 2014 |
New Perspectives on Mineral Nucleation and Growth: From Solution Precursors to Solid Materials
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January 2017 |
GROMACS: Fast, flexible, and free
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January 2005 |
Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase
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July 2005 |
Rate of homogeneous crystal nucleation in molten NaCl
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May 2005 |
Ion-Induced Nucleation in Solution : Promotion of Solute Nucleation in Charged Levitated Droplets
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September 2007 |
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
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March 2016 |
Forward flux sampling-type schemes for simulating rare events: Efficiency analysis
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May 2006 |
Atomistic Mechanism of NaCl Nucleation from an Aqueous Solution
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January 2004 |
Direct calculation of ice homogeneous nucleation rate for a molecular model of water
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August 2015 |
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
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October 2009 |
Efflorescence Relative Humidity of Mixed Sodium Chloride and Sodium Sulfate Particles
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October 2007 |
Cluster formation in highly supersaturated solution droplets
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May 1994 |
Chemical treatment technologies for waste-water recycling—an overview
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January 2012 |
Solubility of NaCl in water by molecular simulation revisited
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June 2012 |
PLUMED 2: New feathers for an old bird
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February 2014 |
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures
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October 2016 |
Thermodynamic and Transport Properties of H 2 O + NaCl from Polarizable Force Fields
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July 2015 |
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
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May 2016 |
How Crystals Nucleate and Grow in Aqueous NaCl Solution
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January 2013 |
LINCS: A linear constraint solver for molecular simulations
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September 1997 |
Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
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July 2015 |
Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions
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February 1984 |
Birth of NaCl Crystals: Insights from Molecular Simulations
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August 2016 |
A molecular dynamics method for simulations in the canonical ensemble
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June 1984 |
Heterogeneous Ice Nucleation Controlled by the Coupling of Surface Crystallinity and Surface Hydrophilicity
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January 2016 |
Surface-induced crystallization in supercooled tetrahedral liquids
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August 2009 |
Nucleation pathway and kinetics of phase-separating active Brownian particles
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January 2016 |
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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June 1993 |
The Ostwald step rule
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November 1984 |
Perspective: Surface freezing in water: A nexus of experiments and simulations
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August 2017 |
Polymorphic transitions in single crystals: A new molecular dynamics method
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December 1981 |
Ion-water interaction potentials derived from free energy perturbation simulations
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October 1990 |
Computational investigation of surface freezing in a molecular model of water
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March 2017 |
Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations
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August 2003 |
Ions in water: From ion clustering to crystal nucleation
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December 2007 |
Thermodynamics of electrolytes. IV. Activity and osmotic coefficients for mixed electrolytes
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September 1974 |
Simultaneous estimation of free energies and rates using forward flux sampling and mean first passage times
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December 2015 |
The missing term in effective pair potentials
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November 1987 |
Probing Methane Hydrate Nucleation through the Forward Flux Sampling Method
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June 2014 |
Evidence that crystal nucleation in aqueous NaCl solution Occurs by the two-step mechanism
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November 2013 |
Transient Polymorphism in NaCl
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May 2013 |
Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study
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May 2021 |
A molecular dynamics method for simulations in the canonical ensemble
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January 2002 |
Forward Flux Sampling for rare event simulations
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text
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January 2009 |
Crystal nucleation of hard spheres using molecular dynamics, umbrella sampling and forward flux sampling: A comparison of simulation techniques
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text
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January 2010 |
Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water
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text
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January 2015 |
Computational investigation of structure, dynamics and nucleation kinetics of a family of modified Stillinger-Weber model fluids in bulk and free-standing thin films
|
text
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January 2015 |
Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility
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text
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January 2016 |
Perspective: Surface Freezing in Water: A Nexus of Experiments and Simulations
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text
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January 2017 |